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	hartrees
Energy at 0K	-319.687242
Energy at 298.15K	-319.678268
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3618	3578	74.37
2	A'	3565	3525	40.83
3	A'	3461	3422	7.01
4	A'	3143	3108	1019.71
5	A'	2974	2940	64.49
6	A'	2876	2844	185.24
7	A'	2859	2827	1080.66
8	A'	1709	1690	583.70
9	A'	1669	1650	77.36
10	A'	1604	1586	0.17
11	A'	1583	1565	0.02
12	A'	1382	1366	21.21
13	A'	1368	1352	16.82
14	A'	1323	1308	30.15
15	A'	1312	1298	90.10
16	A'	1127	1114	61.18
17	A'	1087	1075	1.28
18	A'	1072	1060	10.23
19	A'	634	627	8.15
20	A'	573	567	6.47
21	A'	239	237	98.37
22	A'	180	178	1.66
23	A'	160	158	0.31
24	A"	1029	1017	23.11
25	A"	1008	997	0.00
26	A"	905	894	26.37
27	A"	810	801	7.31
28	A"	732	723	115.48
29	A"	515	509	77.70
30	A"	369	365	55.19
31	A"	163	161	4.00
32	A"	119	117	79.09
33	A"	59	58	7.90

Atom	x (Å)	y (Å)
H1	-0.026	-1.284
N2	-1.056	-1.502
N3	1.700	-0.695
C4	-1.976	-0.523
O5	-1.732	0.691
C6	1.962	0.576
N7	1.004	1.525
H8	0.000	1.270
H9	-1.370	-2.466
H10	-3.026	-0.890
H11	2.562	-1.242
H12	2.989	0.974
H13	1.269	2.499

	H1	N2	N3	C4	O5	C6	N7	H8	H9	H10	H11	H12	H13
H1		1.0526	1.8246	2.0925	2.6099	2.7226	2.9922	2.5539	1.7890	3.0255	2.5882	3.7677	3.9988
N2	1.0526		2.8724	1.3432	2.2953	3.6643	3.6620	2.9663	1.0130	2.0629	3.6270	4.7434	4.6277
N3	1.8246	2.8724		3.6800	3.7017	1.2969	2.3260	2.5979	3.5443	4.7306	1.0205	2.1088	3.2227
C4	2.0925	1.3432	3.6800		1.2386	4.0881	3.6160	2.6678	2.0345	1.1128	4.5937	5.1858	4.4340
O5	2.6099	2.2953	3.7017	1.2386		3.6960	2.8609	1.8262	3.1774	2.0433	4.7089	4.7299	3.5034
C6	2.7226	3.6643	1.2969	4.0881	3.6960		1.3482	2.0811	4.5111	5.1991	1.9142	1.1020	2.0445
N7	2.9922	3.6620	2.3260	3.6160	2.8609	1.3482		1.0364	4.6433	4.6988	3.1750	2.0597	1.0094
H8	2.5539	2.9663	2.5979	2.6678	1.8262	2.0811	1.0364		3.9784	3.7179	3.5875	3.0038	1.7667
H9	1.7890	1.0130	3.5443	2.0345	3.1774	4.5111	4.6433	3.9784		2.2857	4.1173	5.5529	5.6222
H10	3.0255	2.0629	4.7306	1.1128	2.0433	5.1991	4.6988	3.7179	2.2857		5.5987	6.2978	5.4712
H11	2.5882	3.6270	1.0205	4.5937	4.7089	1.9142	3.1750	3.5875	4.1173	5.5987		2.2576	3.9583
H12	3.7677	4.7434	2.1088	5.1858	4.7299	1.1020	2.0597	3.0038	5.5529	6.2978	2.2576		2.2988
H13	3.9988	4.6277	3.2227	4.4340	3.5034	2.0445	1.0094	1.7667	5.6222	5.4712	3.9583	2.2988

Number	Element	Mulliken
1	H	0.357
2	N	-0.220
3	N	-0.346
4	C	-0.137
5	O	-0.566
6	C	-0.153
7	N	-0.212
8	H	0.316
9	H	0.023
10	H	0.452
11	H	0.015
12	H	0.440
13	H	0.032

All results from a given calculation for HCONH₂CN₂H₄ (formamide aminomethanimine dimer)

using model chemistry: PBEPBEultrafine_cp/aug-cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	1.665	-0.983	0.000	1.933
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for HCONH2CN2H4 (formamide aminomethanimine dimer)

using model chemistry: PBEPBEultrafine_cp/aug-cc-pVTZ

States and conformations

All results from a given calculation for HCONH₂CN₂H₄ (formamide aminomethanimine dimer)